methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate

C17H23N3O4S — CID 22552119

IUPACmethyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCCN(C)Cc2ccccc2)c[nH]1
InChIInChI=1S/C17H23N3O4S/c1-20(13-14-7-4-3-5-8-14)10-6-9-19-25(22,23)15-11-16(18-12-15)17(21)24-2/h3-5,7-8,11-12,18-19H,6,9-10,13H2,1-2H3
InChIKeyKURNHNACPRMEHT-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.60
Rot. Bonds9

About methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22552119) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22552119
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCCN(C)Cc2ccccc2)c[nH]1
InChIInChI=1S/C17H23N3O4S/c1-20(13-14-7-4-3-5-8-14)10-6-9-19-25(22,23)15-11-16(18-12-15)17(21)24-2/h3-5,7-8,11-12,18-19H,6,9-10,13H2,1-2H3
InChIKeyKURNHNACPRMEHT-UHFFFAOYSA-N
XLogP1.60
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 22552119) is methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCCN(C)Cc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KURNHNACPRMEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-20(13-14-7-4-3-5-8-14)10-6-9-19-25(22,23)15-11-16(18-12-15)17(21)24-2/h3-5,7-8,11-12,18-19H,6,9-10,13H2,1-2H3.
What are the key properties of methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[benzyl(methyl)amino]propylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).